Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1123173-10-3 / 2-bromo-4-tert-butyl-6-fluoroaniline
2-bromo-4-(tert-butyl)-6-fluoroaniline | MFCD28559193 | 2-bromo-4-tert-butyl-6-fluoroaniline
Basic Information
CAS
1123173-10-3
Multi CAS
No
Molecular Formula
C10H13BrFN
Molecular Weight
246.120000
Exact Mass
245.021540
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)N)F
InChI
InChI=1S/C10H13BrFN/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,13H2,1-3H3
InChIKey
LPDHADZUFOGQQC-UHFFFAOYSA-N
Synonyms
2-bromo-4-(tert-butyl)-6-fluoroaniline
MFCD28559193
2-bromo-4-tert-butyl-6-fluoroaniline
2-Bromo-4-tert-butyl-6-fluoro-phenylamine
SCHEMBL3652875
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.21
TPSA
26.02
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
